BindingDB logo
myBDB logout

BDBM50409439 CHEMBL386299

SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=APKWYKGDMPIMSL-GTXGKAQPSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50409439   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
HLA class I histocompatibility antigen A-3


(Homo sapiens (Human))		BDBM50409439
PNG
(CHEMBL386299)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C50H70N10O12/c1-26(2)21-36(55-43(64)34(51)22-30-15-17-32(62)18-16-30)44(65)56-37(23-31-24-52-35-12-8-7-11-33(31)35)49(70)60-20-10-13-38(60)45(66)53-25-40(63)59-19-9-14-39(59)46(67)57-41(27(3)4)47(68)58-42(29(6)61)48(69)54-28(5)50(71)72/h7-8,11-12,15-18,24,26-29,34,36-39,41-42,52,61-62H,9-10,13-14,19-23,25,51H2,1-6H3,(H,53,66)(H,54,69)(H,55,64)(H,56,65)(H,57,67)(H,58,68)(H,71,72)/t28-,29+,34-,36-,37-,38-,39-,41-,42-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.20n/an/an/an/an/an/a



Edward Jenner Institute for Vaccine Research

Curated by ChEMBL


Assay Description
MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)

J Med Chem 44: 3572-81 (2001)


BindingDB Entry DOI: 10.7270/Q23B61B5
More data for this
Ligand-Target Pair